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CAS 110448-33-4 ML-7 HYDROCHLORIDE molecular structure lightbox
CAS RN: 110448-33-4

ML-7 HYDROCHLORIDE

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 100mg In stock Shanghai Inquiry
Batchno.20260106 10mg In stock Shanghai Inquiry
Batchno.20250729 1g Out of stock Inquiry
Batchno.20251206 250mg In stock Shanghai Inquiry
Batchno.20251123 25mg In stock Shanghai Inquiry
Batchno.20251224 5mg In stock Shanghai Inquiry
  • Product code: SSC-011518
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110448-33-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry

110448-33-4 / 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane;hydrochloride

1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride | RefChem:907408 | ML-7 HYDROCHLORIDE

Standard CAS: 110448-33-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110448-33-4
Multi CAS
Yes
Molecular Formula
C15H18ClIN2O2S
Molecular Weight
452.700000
Exact Mass
451.982220
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I.Cl
InChI
InChI=1S/C15H17IN2O2S.ClH/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18;/h1-2,4-7,17H,3,8-11H2;1H
InChIKey
KDDALCDYHZIZMH-UHFFFAOYSA-N
Synonyms
1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride RefChem:907408 ML-7 HYDROCHLORIDE 1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride ML-7 HCl

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
100.16
TPSA
49.41

LogP / Solubility

WLOGP
2.85
MLOGP
2.54
XLogP3
2.85
Consensus LogP
2.75
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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